Atomic Adsorption-Controlled Magnetic Properties of a Two-Dimensional (2D) Janus Monolayer AITranslate

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DOI：https://doi.org/10.1021/acsaelm.2c00740

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Nowadays, two-dimensional (2D) materials with asymmetrical Janus structures have attracted extensive research attention due to their unique surface nature. In this work, the Janus B2P6 monolayer is studied as a nonmagnetic semiconductor with an indirect band gap of about 1.32 eV by the density functional method. Then, atomic adsorption engineering on the B2P6 monolayer is explored considering stable configurations with binding energies ranging from −0.28 to −5.28 eV. In particular, Pd, Pt, and Zn can preserve the original band gap of the B2P6 monolayer, and the magnetic characteristics are inspired by Cr, Mn, Sb, Sc, and V adsorption on the (001) B2P6 monolayer with total magnetic moments of 4.78, 3.54, 0.48, 0.75, and 1.00 μB, respectively. It is worth noting that B2P6 adsorbed with a V atom possesses unit magnetic moment, which suggests dilute magnetic semiconductor performance and promising application in spintronics and magnetic storage. Our work provides a theoretical strategy to effectively regulate the electronic and magnetic properties of 2D materials by atomic adsorption.